CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183631_s0 (98434)

Formula C₄₅H₇₂O₁₀

MW 773.06

InChIKey LZFLJEULTRPJGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 55

Number_Rings 1

Number_Bonds 127

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.18

logP 8.2129

PSA 151.98

MR 222.384

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.95219

PM7_Total_Energy_ev -9451.39043

PM7_Electronic_Energy_ev -130318.04615

PM7_Dipole_Debye 3.17437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.55

PM7_COSMO_Area_square_ang 696.29

PM7_COSMO_Volue_cubic_ang 1102.96

PM7_Electron_Affinity_ev -0.55

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 10.015

PM7_Global_Hardness_ev 5.0075

PM7_Global_Softness_ev 0.19970044932601097

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.251875

PM7_Electrophilicity_ev 1.9839546929605592

OPENEYE_Name [(2~{S})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C45H72O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-22,27-37H2,1-2H3

InChI_3D 1S/C45H72O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-22,27-37H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t38-,39-,42+,43+,44+,45-/m1/s1

AuxInfo 1/0/N:23,22,36,29,42,11,39,7,32,25,14,3,10,1,28,24,6,2,5,4,27,26,8,9,12,13,30,31,37,38,40,41,33,34,35,43,44,45,20,15,16,18,17,19,21,52,46,47,50,49,51,53,55,54,48/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;s17;s17;s18;s19;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s22;s12;s13;s14;s15;s16;s20;s23;s30;s31;s32;s33s37;s34s38;s36s39;;;s43s44;d15;d16;s20s21;s17;s18;s19;s35;s15s43;s16s45;s21s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s49;s50;s51;s52;/rC:8.9823,-1.0587,0;10.5195,.2208,0;9.1521,-2.0442,0;10.3497,1.2063,0;5.3618,13.7011,0;6.3473,13.8709,0;7.615,-3.3237,0;4.6704,11.8244,0;8.473,1.8977,0;7.6268,12.3338,0;7.7848,-4.3092,0;3.6849,11.6547,0;8.3032,2.8832,0;8.6123,12.5035,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.2476,-5.5888,0;11.8111,8.6607,0;9.7509,-.419,0;8.3835,-2.684,0;9.4114,1.552,0;5.0161,12.7628,0;6.987,13.1023,0;7.0162,-4.949,0;3.3392,10.7163,0;7.3649,3.2289,0;9.2521,11.735,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;11.1714,9.4293,0;2.9934,9.778,0;6.4266,3.5746,0;9.8918,10.9664,0;2.6477,8.8396,0;5.4882,3.9203,0;10.5316,10.1978,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;8.5132,-.8859,0;10.9886,.048,0;9.6213,-2.2171,0;10.734,1.5262,0;5.0419,14.0854,0;6.5201,14.3401,0;7.1458,-3.1509,0;4.9902,11.4402,0;8.0887,1.5778,0;7.4539,11.8646,0;8.2539,-4.4821,0;3.365,12.039,0;8.6875,3.2031,0;8.7851,12.9727,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.9277,-5.2045,0;6.5675,-5.9731,0;5.8633,-5.9087,0;11.4269,8.3408,0;12.1954,8.9806,0;12.131,8.2764,0;10.0708,-.8032,0;9.431,-.0347,0;8.0637,-2.2997,0;8.7034,-3.0683,0;9.2385,1.0828,0;9.5842,2.0212,0;5.4852,12.5899,0;4.5469,12.9356,0;6.6027,12.7824,0;7.3713,13.4222,0;6.6963,-4.5647,0;7.3361,-5.3333,0;3.8083,10.5435,0;2.87,10.8892,0;7.1921,2.7598,0;7.5378,3.6981,0;8.8678,11.4151,0;9.6363,12.0549,0;1.8328,8.0742,0;2.7712,7.7285,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.5556,9.7492,0;10.7871,9.1094,0;3.4626,9.6051,0;2.5243,9.9508,0;6.2537,3.1055,0;6.5994,4.0438,0;9.5075,10.6465,0;10.2761,11.2863,0;2.1786,9.0125,0;3.1169,8.6668,0;5.6611,4.3895,0;5.3154,3.4512,0;10.9159,10.5177,0;10.1473,9.8779,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI183631_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183631_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183631_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183631_s0.sdf

Formula	C₄₅H₇₂O₁₀
MW	773.06
InChIKey	LZFLJEULTRPJGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	55
Number_Rings	1
Number_Bonds	127
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.18
logP	8.2129
PSA	151.98
MR	222.384
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.95219
PM7_Total_Energy_ev	-9451.39043
PM7_Electronic_Energy_ev	-130318.04615
PM7_Dipole_Debye	3.17437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.55
PM7_COSMO_Area_square_ang	696.29
PM7_COSMO_Volue_cubic_ang	1102.96
PM7_Electron_Affinity_ev	-0.55
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	10.015
PM7_Global_Hardness_ev	5.0075
PM7_Global_Softness_ev	0.19970044932601097
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.251875
PM7_Electrophilicity_ev	1.9839546929605592
OPENEYE_Name	[(2~{S})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C45H72O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-22,27-37H2,1-2H3
InChI_3D	1S/C45H72O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-22,27-37H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t38-,39-,42+,43+,44+,45-/m1/s1
AuxInfo	1/0/N:23,22,36,29,42,11,39,7,32,25,14,3,10,1,28,24,6,2,5,4,27,26,8,9,12,13,30,31,37,38,40,41,33,34,35,43,44,45,20,15,16,18,17,19,21,52,46,47,50,49,51,53,55,54,48/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;s17;s17;s18;s19;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s22;s12;s13;s14;s15;s16;s20;s23;s30;s31;s32;s33s37;s34s38;s36s39;;;s43s44;d15;d16;s20s21;s17;s18;s19;s35;s15s43;s16s45;s21s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s49;s50;s51;s52;/rC:8.9823,-1.0587,0;10.5195,.2208,0;9.1521,-2.0442,0;10.3497,1.2063,0;5.3618,13.7011,0;6.3473,13.8709,0;7.615,-3.3237,0;4.6704,11.8244,0;8.473,1.8977,0;7.6268,12.3338,0;7.7848,-4.3092,0;3.6849,11.6547,0;8.3032,2.8832,0;8.6123,12.5035,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.2476,-5.5888,0;11.8111,8.6607,0;9.7509,-.419,0;8.3835,-2.684,0;9.4114,1.552,0;5.0161,12.7628,0;6.987,13.1023,0;7.0162,-4.949,0;3.3392,10.7163,0;7.3649,3.2289,0;9.2521,11.735,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;11.1714,9.4293,0;2.9934,9.778,0;6.4266,3.5746,0;9.8918,10.9664,0;2.6477,8.8396,0;5.4882,3.9203,0;10.5316,10.1978,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;8.5132,-.8859,0;10.9886,.048,0;9.6213,-2.2171,0;10.734,1.5262,0;5.0419,14.0854,0;6.5201,14.3401,0;7.1458,-3.1509,0;4.9902,11.4402,0;8.0887,1.5778,0;7.4539,11.8646,0;8.2539,-4.4821,0;3.365,12.039,0;8.6875,3.2031,0;8.7851,12.9727,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.9277,-5.2045,0;6.5675,-5.9731,0;5.8633,-5.9087,0;11.4269,8.3408,0;12.1954,8.9806,0;12.131,8.2764,0;10.0708,-.8032,0;9.431,-.0347,0;8.0637,-2.2997,0;8.7034,-3.0683,0;9.2385,1.0828,0;9.5842,2.0212,0;5.4852,12.5899,0;4.5469,12.9356,0;6.6027,12.7824,0;7.3713,13.4222,0;6.6963,-4.5647,0;7.3361,-5.3333,0;3.8083,10.5435,0;2.87,10.8892,0;7.1921,2.7598,0;7.5378,3.6981,0;8.8678,11.4151,0;9.6363,12.0549,0;1.8328,8.0742,0;2.7712,7.7285,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.5556,9.7492,0;10.7871,9.1094,0;3.4626,9.6051,0;2.5243,9.9508,0;6.2537,3.1055,0;6.5994,4.0438,0;9.5075,10.6465,0;10.2761,11.2863,0;2.1786,9.0125,0;3.1169,8.6668,0;5.6611,4.3895,0;5.3154,3.4512,0;10.9159,10.5177,0;10.1473,9.8779,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI183631_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183631_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183631_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183631_s0.sdf